N-(3-chloro-4-methoxyphenyl)-6-(2-ethylbutyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 547337
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)Cl)OC)CC
• InChI: InChI=1S/C21H31ClN2O2/c1-4-15(5-2)14-24-10-8-21(9-11-24)13-17(21)20(25)23-16-6-7-19(26-3)18(22)12-16/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3,(H,23,25)
• InChIKey: ASGNHKXBJZVHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-(2-ethylbutyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-(2-ethylbutyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-(2-ethylbutyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.225003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9340327
• LogD (pH = 7.4): 1.7796721
• Log P: 4.4007363
• 摩尔折射率: 108.083 cm^3
• 极化性: 41.777416 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.55
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4